Related papers: Excited state geometry optimization with the densi…

In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches…

In these lecture notes, we present a pedagogical review of a number of related {\it numerically exact} approaches to quantum many-body problems. In particular, we focus on methods based on the exact diagonalization of the Hamiltonian matrix…

We present an approach for accurate calculation of exchange energy and total energy for excited states using time independent density functional formalism. This is done by inclusion of gradient correction into the excited state exchange…

We present results on the effect of short-range, attractive interactions on the properties of balanced 2D Fermi gases in the non-superfluid (normal) phase. Our approach combines the renormalization group (RG) with perturbation theory,…

For quantum spin models defined on a two-dimensional lattice, we look for the best numbering of the lattice sites (a layout) that, at fixed bond dimension and other parameters of the density matrix renormalization group (DMRG) algorithm,…

Understanding the intricate properties of one-dimensional quantum systems coupled to multiple reservoirs poses a challenge to both analytical approaches and simulation techniques. Fortunately, density matrix renormalization group-based…

We present two new analytic formulations of the Density Matrix Renormalization Group Method. In these formulations we combine the block renormalization group (BRG) procedure with Variational and Fokker-Planck methods. The BRG method is used…

The density matrix renormalization group (DMRG) approach is extended to complex-symmetric density matrices characteristic of many-body open quantum systems. Within the continuum shell model, we investigate the interplay between many-body…

We summarize our recent efforts to develop the Density Matrix Renormalization Group (DMRG) method into a practical truncation strategy for large-scale nuclear shell model calculations. Following an overview of the essential features of the…

We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…

Systems of Y-junctions are interesting both from a fundamental viewpoint and because of their potential use in nanoscale devices. These systems can be studied numerically with the density matrix renormalization group(DMRG), but existing…

In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…

Twisted van der Waals heterostructures and the corresponding superlattices, moire superlattices, are remarkable new material platforms, in which electron interactions and excited-state properties can be engineered. Particularly, the band…

We present an alternative, memory-efficient, Schmidt decomposition-based description of the inherently bipartite restricted active space (RAS) scheme, which can be implemented effortlessly within the density matrix renormalization group…

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…

In nuclear physics, Density Functional Theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the…

Excited states in molecules can be difficult to investigate and generally require methods that are either computationally expensive or are not universally accurate. Recent research has focused on using higher-energy Slater determinants as…

Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…

We develop an excited-state real-space renormalization group (RSRG-X) formalism to describe the dynamics of conserved densities in randomly interacting spin-$\frac{1}{2}$ systems. Our formalism is suitable for systems with $\textrm{U}(1)$…

Attachment of chemical substituents (such as polar moieties) constitutes an efficient and convenient way to modify physical and chemical properties of conjugated polymers and oligomers. Associated modifications in the molecular electronic…